N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide

C21H27N3O2S — CID 51233336

IUPACN-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C21H27N3O2S/c1-23(16-17-8-2-3-9-18(17)24-13-4-5-14-24)20(25)11-6-12-22-21(26)19-10-7-15-27-19/h2-3,7-10,15H,4-6,11-14,16H2,1H3,(H,22,26)
InChIKeyUFYZMOZLPUYODL-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.52
Rot. Bonds8

About N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 51233336) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID51233336
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C21H27N3O2S/c1-23(16-17-8-2-3-9-18(17)24-13-4-5-14-24)20(25)11-6-12-22-21(26)19-10-7-15-27-19/h2-3,7-10,15H,4-6,11-14,16H2,1H3,(H,22,26)
InChIKeyUFYZMOZLPUYODL-UHFFFAOYSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 78817110
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 24660506
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 78794285
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 39757384
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 32761132
N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 24660504
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
3-(cyclohexylcarbamoylamino)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46523779
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51233348
N-[4-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55364615
2-chloro-N-[2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24551605

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide (CID 51233336) is N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide is CN(Cc1ccccc1N1CCCC1)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is UFYZMOZLPUYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-23(16-17-8-2-3-9-18(17)24-13-4-5-14-24)20(25)11-6-12-22-21(26)19-10-7-15-27-19/h2-3,7-10,15H,4-6,11-14,16H2,1H3,(H,22,26).
What are the key properties of N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 51233336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).